<pre><font size="4">Dear all<br> I am a newe pwscf user , I want to calcalate the maximally localized wannier function use pwscf together with Want,<br>I have two question .<br> I want to user molececlar dynamics to simulate different strcure at temperature and pressure ,and calcualate
<br></font><font><font size="4">the maximally localized wannier function </font></font><font size="4">of the differet structure and to see it's changs .my system is metal,<br>I wonder if I can use pwscf and Want to achieve this aims-
</font><font><font size="4">simulating different strcure and calculating </font></font><font><font size="4"> maximally localized<br> wannier function .I know If my system is not metal ,then CP method is encough ,but if I use BODM molecular dynamics,then how
<br>I can calculate the </font></font><font><font size="4">maximally localized wannier function,this is the first question.</font></font><font><font size="4"><br></font></font></pre> Second question, I have searched the pwsfc maillist for calculating maximally localized wannier function , the first step is scf calculation ,second is nscf calculation, then run want calculation ,I feel puzzle the k points generation of three procedure ,are these is the
same.all along the standard symmetry lines ?<br> Thanks in advance.<br><i></i>Best regards,<br>ZhouDaWei<br><pre><br></pre><br>-- <br>ZhouDawei<br>JiLin Universiyt ,ChangChun ,China<br><a href="mailto:zdw2000@gmail.com" target="_blank" onclick="return top.js.OpenExtLink(window,event,this)">
zdw2000@gmail.com</a>